3-(3,4-dimethoxyphenyl)-N-({1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methylpropanamide

• ChemBase编号: 428299
• 分子式: C26H35FN2O3
• 平均质量: 442.5661032
• 单一同位素质量: 442.26317121
• SMILES: C(=O)(N(CC1CCN(CCc2cc(F)ccc2)CC1)C)CCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(CCC(=O)N(CC2CCN(CC2)CCc2cccc(c2)F)C)ccc1OC
• InChI: InChI=1S/C26H35FN2O3/c1-28(26(30)10-8-21-7-9-24(31-2)25(18-21)32-3)19-22-12-15-29(16-13-22)14-11-20-5-4-6-23(27)17-20/h4-7,9,17-18,22H,8,10-16,19H2,1-3H3
• InChIKey: HWEPZGVBXZUQCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,4-dimethoxyphenyl)-N-({1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methylpropanamide
• IUPAC传统名: 3-(3,4-dimethoxyphenyl)-N-({1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methylpropanamide
• 别名: 3-(3,4-dimethoxyphenyl)-N-({1-[2-(3-fluorophenyl)ethyl]-4-piperidinyl}methyl)-N-methylpropanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0946912
• LogD (pH = 7.4): 2.833041
• Log P: 4.023873
• 摩尔折射率: 126.3617 cm^3
• 极化性: 48.636185 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.7
• LOG S: -4.43
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 8